data_52577 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52577 _Entry.Title ; Relaxation of PHDvC5HCH of NSD1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-06 _Entry.Accession_date 2024-08-06 _Entry.Last_release_date 2024-08-06 _Entry.Original_release_date 2024-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Andrea Berardi . . . . 52577 2 Giacomo Quilici . . . . 52577 3 Giovanna Musco . . . . 52577 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 52577 heteronucl_T1_relaxation 1 52577 heteronucl_T2_relaxation 1 52577 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 79 52577 'T2 relaxation values' 79 52577 'heteronuclear NOE values' 80 52577 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-08-08 . original BMRB . 52577 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25933 'Assignment of NSD1-PHD_5-C5HCH tandem domain' 52577 BMRB 52576 '15N relaxation rates of PHDvC5HCH tandem domain of NSD2' 52577 BMRB 52578 'Relaxation data of PHDvC5HCH of NSD3' 52577 PDB 2NAA . 52577 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52577 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 26896805 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for PHDVC5HCHNSD1-C2HRNizp1 interaction: implications for Sotos syndrome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3448 _Citation.Page_last 3463 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Andrea Berardi . . . . 52577 1 2 Giacomo Quilici . . . . 52577 1 3 Dimitrios Spiliotopoulos . . . . 52577 1 4 'Maria Angeles' 'Corral Rodriguez' . . . . 52577 1 5 Fernando 'Martin Garcia' . . . . 52577 1 6 Massimo Degano . . . . 52577 1 7 Giovanni Tonon . . . . 52577 1 8 Michela Ghitti . . . . 52577 1 9 Giovanna Musco . . . . 52577 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'nsd1, nmr, Sotos syndrome, AML' 52577 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52577 _Assembly.ID 1 _Assembly.Name 'PHDCv5HCH domain of NSD1' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PHDCv5HCH domain of NSD1' 1 $entity_1 . . yes native no no . . . 52577 1 2 'ZINC ION, 1' 2 $entity_ZN . . no native no no . . . 52577 1 3 'ZINC ION, 2' 2 $entity_ZN . . no native no no . . . 52577 1 4 'ZINC ION, 3' 2 $entity_ZN . . no native no no . . . 52577 1 5 'ZINC ION, 4' 2 $entity_ZN . . no native no no . . . 52577 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 2 coordination single . 1 . 1 CYS 12 12 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 3 coordination single . 1 . 1 CYS 34 34 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 4 coordination single . 1 . 1 HIS 31 31 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 5 coordination single . 1 . 1 CYS 21 21 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 6 coordination single . 1 . 1 CYS 26 26 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 7 coordination single . 1 . 1 CYS 47 47 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 8 coordination single . 1 . 1 HIS 50 50 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 9 coordination single . 1 . 1 CYS 52 52 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 10 coordination single . 1 . 1 CYS 55 55 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 11 coordination single . 1 . 1 CYS 71 71 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 12 coordination single . 1 . 1 HIS 74 74 NE2 . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 13 coordination single . 1 . 1 CYS 63 63 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 14 coordination single . 1 . 1 CYS 66 66 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 15 coordination single . 1 . 1 CYS 90 90 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 16 coordination single . 1 . 1 HIS 93 93 NE2 . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52577 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2naa . . 'solution NMR' . 'Relaxation data related to entry' 'Rlaxation data related to deposition 25933' 52577 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 . 52577 1 2 1 3 . 52577 1 3 1 4 . 52577 1 4 1 5 . 52577 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binds to C2HR domain of Nizp1' 52577 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52577 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMEREDECFSCGDAGQLVS CKKPGCPKVYHADCLNLTKR PAGKWECPWHQCDVCGKEAA SFCEMCPSSFCKQHREGMLF ISKLDGRLSCTEHD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 2-3 4-94 (E2117-D2207) ; _Entity.Polymer_author_seq_details 'The first three residues do not belong to the natural sequence' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'PHDvC5HCH of NSD1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI 'NM 008739.3' . nsd1 . . . . . . . . . . . . . . 52577 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 52577 1 2 . ALA . 52577 1 3 . MET . 52577 1 4 . GLU . 52577 1 5 . ARG . 52577 1 6 . GLU . 52577 1 7 . ASP . 52577 1 8 . GLU . 52577 1 9 . CYS . 52577 1 10 . PHE . 52577 1 11 . SER . 52577 1 12 . CYS . 52577 1 13 . GLY . 52577 1 14 . ASP . 52577 1 15 . ALA . 52577 1 16 . GLY . 52577 1 17 . GLN . 52577 1 18 . LEU . 52577 1 19 . VAL . 52577 1 20 . SER . 52577 1 21 . CYS . 52577 1 22 . LYS . 52577 1 23 . LYS . 52577 1 24 . PRO . 52577 1 25 . GLY . 52577 1 26 . CYS . 52577 1 27 . PRO . 52577 1 28 . LYS . 52577 1 29 . VAL . 52577 1 30 . TYR . 52577 1 31 . HIS . 52577 1 32 . ALA . 52577 1 33 . ASP . 52577 1 34 . CYS . 52577 1 35 . LEU . 52577 1 36 . ASN . 52577 1 37 . LEU . 52577 1 38 . THR . 52577 1 39 . LYS . 52577 1 40 . ARG . 52577 1 41 . PRO . 52577 1 42 . ALA . 52577 1 43 . GLY . 52577 1 44 . LYS . 52577 1 45 . TRP . 52577 1 46 . GLU . 52577 1 47 . CYS . 52577 1 48 . PRO . 52577 1 49 . TRP . 52577 1 50 . HIS . 52577 1 51 . GLN . 52577 1 52 . CYS . 52577 1 53 . ASP . 52577 1 54 . VAL . 52577 1 55 . CYS . 52577 1 56 . GLY . 52577 1 57 . LYS . 52577 1 58 . GLU . 52577 1 59 . ALA . 52577 1 60 . ALA . 52577 1 61 . SER . 52577 1 62 . PHE . 52577 1 63 . CYS . 52577 1 64 . GLU . 52577 1 65 . MET . 52577 1 66 . CYS . 52577 1 67 . PRO . 52577 1 68 . SER . 52577 1 69 . SER . 52577 1 70 . PHE . 52577 1 71 . CYS . 52577 1 72 . LYS . 52577 1 73 . GLN . 52577 1 74 . HIS . 52577 1 75 . ARG . 52577 1 76 . GLU . 52577 1 77 . GLY . 52577 1 78 . MET . 52577 1 79 . LEU . 52577 1 80 . PHE . 52577 1 81 . ILE . 52577 1 82 . SER . 52577 1 83 . LYS . 52577 1 84 . LEU . 52577 1 85 . ASP . 52577 1 86 . GLY . 52577 1 87 . ARG . 52577 1 88 . LEU . 52577 1 89 . SER . 52577 1 90 . CYS . 52577 1 91 . THR . 52577 1 92 . GLU . 52577 1 93 . HIS . 52577 1 94 . ASP . 52577 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52577 1 . ALA 2 2 52577 1 . MET 3 3 52577 1 . GLU 4 4 52577 1 . ARG 5 5 52577 1 . GLU 6 6 52577 1 . ASP 7 7 52577 1 . GLU 8 8 52577 1 . CYS 9 9 52577 1 . PHE 10 10 52577 1 . SER 11 11 52577 1 . CYS 12 12 52577 1 . GLY 13 13 52577 1 . ASP 14 14 52577 1 . ALA 15 15 52577 1 . GLY 16 16 52577 1 . GLN 17 17 52577 1 . LEU 18 18 52577 1 . VAL 19 19 52577 1 . SER 20 20 52577 1 . CYS 21 21 52577 1 . LYS 22 22 52577 1 . LYS 23 23 52577 1 . PRO 24 24 52577 1 . GLY 25 25 52577 1 . CYS 26 26 52577 1 . PRO 27 27 52577 1 . LYS 28 28 52577 1 . VAL 29 29 52577 1 . TYR 30 30 52577 1 . HIS 31 31 52577 1 . ALA 32 32 52577 1 . ASP 33 33 52577 1 . CYS 34 34 52577 1 . LEU 35 35 52577 1 . ASN 36 36 52577 1 . LEU 37 37 52577 1 . THR 38 38 52577 1 . LYS 39 39 52577 1 . ARG 40 40 52577 1 . PRO 41 41 52577 1 . ALA 42 42 52577 1 . GLY 43 43 52577 1 . LYS 44 44 52577 1 . TRP 45 45 52577 1 . GLU 46 46 52577 1 . CYS 47 47 52577 1 . PRO 48 48 52577 1 . TRP 49 49 52577 1 . HIS 50 50 52577 1 . GLN 51 51 52577 1 . CYS 52 52 52577 1 . ASP 53 53 52577 1 . VAL 54 54 52577 1 . CYS 55 55 52577 1 . GLY 56 56 52577 1 . LYS 57 57 52577 1 . GLU 58 58 52577 1 . ALA 59 59 52577 1 . ALA 60 60 52577 1 . SER 61 61 52577 1 . PHE 62 62 52577 1 . CYS 63 63 52577 1 . GLU 64 64 52577 1 . MET 65 65 52577 1 . CYS 66 66 52577 1 . PRO 67 67 52577 1 . SER 68 68 52577 1 . SER 69 69 52577 1 . PHE 70 70 52577 1 . CYS 71 71 52577 1 . LYS 72 72 52577 1 . GLN 73 73 52577 1 . HIS 74 74 52577 1 . ARG 75 75 52577 1 . GLU 76 76 52577 1 . GLY 77 77 52577 1 . MET 78 78 52577 1 . LEU 79 79 52577 1 . PHE 80 80 52577 1 . ILE 81 81 52577 1 . SER 82 82 52577 1 . LYS 83 83 52577 1 . LEU 84 84 52577 1 . ASP 85 85 52577 1 . GLY 86 86 52577 1 . ARG 87 87 52577 1 . LEU 88 88 52577 1 . SER 89 89 52577 1 . CYS 90 90 52577 1 . THR 91 91 52577 1 . GLU 92 92 52577 1 . HIS 93 93 52577 1 . ASP 94 94 52577 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 52577 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 52577 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 52577 2 ZN 'Three letter code' 52577 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 52577 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52577 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 52577 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52577 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli bl21 . . plasmid . . pet-M11 . . . 52577 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 52577 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 52577 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 52577 ZN [Zn++] SMILES CACTVS 3.341 52577 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 52577 ZN [Zn+2] SMILES ACDLabs 10.04 52577 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 52577 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52577 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 52577 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52577 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 52577 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52577 _Sample.ID 1 _Sample.Name 'PHDvC5HCH of NSD1' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM in 20 mM NaH2PO4/Na2HPO4, pH 6.3, 150 mM NaCl, 1 mM TCEP, 10 mM ZnCl2 supplied with 0.15 mM 4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS) and D2O (10% v/v). ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PHDvC5HCH of NSD1' '[U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 52577 1 2 ZnCl2 'natural abundance' . . 2 $entity_ZN . . 10 . . mM . . . . 52577 1 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 52577 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52577 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52577 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52577 _Sample_condition_list.ID 1 _Sample_condition_list.Name pH6.3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 170 . mM 52577 1 pH 6.3 . pH 52577 1 pressure 1 . atm 52577 1 temperature 295 . K 52577 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52577 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52577 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52577 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600' _NMR_spectrometer.Details 'tci cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52577 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52577 1 2 'T1/R1 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52577 1 3 'T2/R2 relaxation' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52577 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 52577 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name HetNOE_NSD1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 200000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 1 '1H-15N heteronoe' . . . 52577 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 52577 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 ALA N N 15 . 1 1 2 2 ALA H H 1 -0.073 0.14 . . . . . . . . . . 52577 1 2 . 1 1 3 3 MET N N 15 . 1 1 3 3 MET H H 1 -0.591 0.02 . . . . . . . . . . 52577 1 3 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 -0.136 0.01 . . . . . . . . . . 52577 1 4 . 1 1 5 5 ARG N N 15 . 1 1 5 5 ARG H H 1 0.275 0.017 . . . . . . . . . . 52577 1 5 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.674 0.051 . . . . . . . . . . 52577 1 6 . 1 1 8 8 GLU N N 15 . 1 1 8 8 GLU H H 1 0.700 0.054 . . . . . . . . . . 52577 1 7 . 1 1 9 9 CYS N N 15 . 1 1 9 9 CYS H H 1 0.774 0.046 . . . . . . . . . . 52577 1 8 . 1 1 10 10 PHE N N 15 . 1 1 10 10 PHE H H 1 0.817 0.083 . . . . . . . . . . 52577 1 9 . 1 1 11 11 SER N N 15 . 1 1 11 11 SER H H 1 0.819 0.056 . . . . . . . . . . 52577 1 10 . 1 1 12 12 CYS N N 15 . 1 1 12 12 CYS H H 1 0.800 0.054 . . . . . . . . . . 52577 1 11 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.816 0.058 . . . . . . . . . . 52577 1 12 . 1 1 14 14 ASP N N 15 . 1 1 14 14 ASP H H 1 0.825 0.046 . . . . . . . . . . 52577 1 13 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.761 0.034 . . . . . . . . . . 52577 1 14 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.756 0.041 . . . . . . . . . . 52577 1 15 . 1 1 17 17 GLN N N 15 . 1 1 17 17 GLN H H 1 0.756 0.051 . . . . . . . . . . 52577 1 16 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.774 0.048 . . . . . . . . . . 52577 1 17 . 1 1 19 19 VAL N N 15 . 1 1 19 19 VAL H H 1 0.825 0.077 . . . . . . . . . . 52577 1 18 . 1 1 20 20 SER N N 15 . 1 1 20 20 SER H H 1 0.785 0.054 . . . . . . . . . . 52577 1 19 . 1 1 21 21 CYS N N 15 . 1 1 21 21 CYS H H 1 0.870 0.067 . . . . . . . . . . 52577 1 20 . 1 1 23 23 LYS N N 15 . 1 1 23 23 LYS H H 1 0.715 0.177 . . . . . . . . . . 52577 1 21 . 1 1 26 26 CYS N N 15 . 1 1 26 26 CYS H H 1 0.819 0.046 . . . . . . . . . . 52577 1 22 . 1 1 28 28 LYS N N 15 . 1 1 28 28 LYS H H 1 0.753 0.073 . . . . . . . . . . 52577 1 23 . 1 1 29 29 VAL N N 15 . 1 1 29 29 VAL H H 1 0.807 0.092 . . . . . . . . . . 52577 1 24 . 1 1 30 30 TYR N N 15 . 1 1 30 30 TYR H H 1 0.881 0.083 . . . . . . . . . . 52577 1 25 . 1 1 31 31 HIS N N 15 . 1 1 31 31 HIS H H 1 0.906 0.113 . . . . . . . . . . 52577 1 26 . 1 1 32 32 ALA N N 15 . 1 1 32 32 ALA H H 1 0.821 0.057 . . . . . . . . . . 52577 1 27 . 1 1 34 34 CYS N N 15 . 1 1 34 34 CYS H H 1 0.775 0.058 . . . . . . . . . . 52577 1 28 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.699 0.128 . . . . . . . . . . 52577 1 29 . 1 1 36 36 ASN N N 15 . 1 1 36 36 ASN H H 1 0.691 0.054 . . . . . . . . . . 52577 1 30 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.707 0.064 . . . . . . . . . . 52577 1 31 . 1 1 38 38 THR N N 15 . 1 1 38 38 THR H H 1 0.410 0.156 . . . . . . . . . . 52577 1 32 . 1 1 40 40 ARG N N 15 . 1 1 40 40 ARG H H 1 0.478 0.055 . . . . . . . . . . 52577 1 33 . 1 1 42 42 ALA N N 15 . 1 1 42 42 ALA H H 1 0.505 0.038 . . . . . . . . . . 52577 1 34 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.564 0.090 . . . . . . . . . . 52577 1 35 . 1 1 45 45 TRP N N 15 . 1 1 45 45 TRP H H 1 0.337 0.167 . . . . . . . . . . 52577 1 36 . 1 1 46 46 GLU N N 15 . 1 1 46 46 GLU H H 1 0.662 0.281 . . . . . . . . . . 52577 1 37 . 1 1 50 50 HIS N N 15 . 1 1 50 50 HIS H H 1 0.848 0.089 . . . . . . . . . . 52577 1 38 . 1 1 51 51 GLN N N 15 . 1 1 51 51 GLN H H 1 0.870 0.091 . . . . . . . . . . 52577 1 39 . 1 1 52 52 CYS N N 15 . 1 1 52 52 CYS H H 1 0.794 0.061 . . . . . . . . . . 52577 1 40 . 1 1 53 53 ASP N N 15 . 1 1 53 53 ASP H H 1 0.816 0.060 . . . . . . . . . . 52577 1 41 . 1 1 54 54 VAL N N 15 . 1 1 54 54 VAL H H 1 0.773 0.052 . . . . . . . . . . 52577 1 42 . 1 1 55 55 CYS N N 15 . 1 1 55 55 CYS H H 1 0.821 0.058 . . . . . . . . . . 52577 1 43 . 1 1 56 56 GLY N N 15 . 1 1 56 56 GLY H H 1 0.878 0.074 . . . . . . . . . . 52577 1 44 . 1 1 57 57 LYS N N 15 . 1 1 57 57 LYS H H 1 0.616 0.035 . . . . . . . . . . 52577 1 45 . 1 1 58 58 GLU N N 15 . 1 1 58 58 GLU H H 1 0.753 0.035 . . . . . . . . . . 52577 1 46 . 1 1 59 59 ALA N N 15 . 1 1 59 59 ALA H H 1 0.828 0.071 . . . . . . . . . . 52577 1 47 . 1 1 60 60 ALA N N 15 . 1 1 60 60 ALA H H 1 0.504 0.051 . . . . . . . . . . 52577 1 48 . 1 1 61 61 SER N N 15 . 1 1 61 61 SER H H 1 0.767 0.052 . . . . . . . . . . 52577 1 49 . 1 1 62 62 PHE N N 15 . 1 1 62 62 PHE H H 1 0.838 0.065 . . . . . . . . . . 52577 1 50 . 1 1 63 63 CYS N N 15 . 1 1 63 63 CYS H H 1 0.843 0.082 . . . . . . . . . . 52577 1 51 . 1 1 64 64 GLU N N 15 . 1 1 64 64 GLU H H 1 0.818 0.052 . . . . . . . . . . 52577 1 52 . 1 1 65 65 MET N N 15 . 1 1 65 65 MET H H 1 0.810 0.074 . . . . . . . . . . 52577 1 53 . 1 1 66 66 CYS N N 15 . 1 1 66 66 CYS H H 1 0.646 0.035 . . . . . . . . . . 52577 1 54 . 1 1 68 68 SER N N 15 . 1 1 68 68 SER H H 1 0.845 0.046 . . . . . . . . . . 52577 1 55 . 1 1 69 69 SER N N 15 . 1 1 69 69 SER H H 1 0.856 0.089 . . . . . . . . . . 52577 1 56 . 1 1 70 70 PHE N N 15 . 1 1 70 70 PHE H H 1 0.810 0.061 . . . . . . . . . . 52577 1 57 . 1 1 71 71 CYS N N 15 . 1 1 71 71 CYS H H 1 0.775 0.055 . . . . . . . . . . 52577 1 58 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 0.878 0.056 . . . . . . . . . . 52577 1 59 . 1 1 73 73 GLN N N 15 . 1 1 73 73 GLN H H 1 0.693 0.032 . . . . . . . . . . 52577 1 60 . 1 1 74 74 HIS N N 15 . 1 1 74 74 HIS H H 1 0.771 0.052 . . . . . . . . . . 52577 1 61 . 1 1 75 75 ARG N N 15 . 1 1 75 75 ARG H H 1 0.763 0.047 . . . . . . . . . . 52577 1 62 . 1 1 76 76 GLU N N 15 . 1 1 76 76 GLU H H 1 0.760 0.047 . . . . . . . . . . 52577 1 63 . 1 1 77 77 GLY N N 15 . 1 1 77 77 GLY H H 1 0.798 0.068 . . . . . . . . . . 52577 1 64 . 1 1 78 78 MET N N 15 . 1 1 78 78 MET H H 1 0.731 0.052 . . . . . . . . . . 52577 1 65 . 1 1 79 79 LEU N N 15 . 1 1 79 79 LEU H H 1 0.804 0.061 . . . . . . . . . . 52577 1 66 . 1 1 80 80 PHE N N 15 . 1 1 80 80 PHE H H 1 0.799 0.066 . . . . . . . . . . 52577 1 67 . 1 1 81 81 ILE N N 15 . 1 1 81 81 ILE H H 1 0.677 0.041 . . . . . . . . . . 52577 1 68 . 1 1 82 82 SER N N 15 . 1 1 82 82 SER H H 1 0.762 0.044 . . . . . . . . . . 52577 1 69 . 1 1 83 83 LYS N N 15 . 1 1 83 83 LYS H H 1 0.648 0.046 . . . . . . . . . . 52577 1 70 . 1 1 84 84 LEU N N 15 . 1 1 84 84 LEU H H 1 0.551 0.029 . . . . . . . . . . 52577 1 71 . 1 1 85 85 ASP N N 15 . 1 1 85 85 ASP H H 1 0.627 0.039 . . . . . . . . . . 52577 1 72 . 1 1 86 86 GLY N N 15 . 1 1 86 86 GLY H H 1 0.702 0.041 . . . . . . . . . . 52577 1 73 . 1 1 87 87 ARG N N 15 . 1 1 87 87 ARG H H 1 0.659 0.031 . . . . . . . . . . 52577 1 74 . 1 1 88 88 LEU N N 15 . 1 1 88 88 LEU H H 1 0.717 0.046 . . . . . . . . . . 52577 1 75 . 1 1 89 89 SER N N 15 . 1 1 89 89 SER H H 1 0.864 0.078 . . . . . . . . . . 52577 1 76 . 1 1 90 90 CYS N N 15 . 1 1 90 90 CYS H H 1 0.784 0.077 . . . . . . . . . . 52577 1 77 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.659 0.055 . . . . . . . . . . 52577 1 78 . 1 1 92 92 GLU N N 15 . 1 1 92 92 GLU H H 1 0.632 0.034 . . . . . . . . . . 52577 1 79 . 1 1 93 93 HIS N N 15 . 1 1 93 93 HIS H H 1 0.399 0.027 . . . . . . . . . . 52577 1 80 . 1 1 94 94 ASP N N 15 . 1 1 94 94 ASP H H 1 0.156 0.010 . . . . . . . . . . 52577 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 52577 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name R1_NSD1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 'T1/R1 relaxation' . . . 52577 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 52577 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 MET N N 15 1.095 0.005 . . . . . 52577 1 2 . 1 1 5 5 ARG N N 15 1.546 0.003 . . . . . 52577 1 3 . 1 1 6 6 GLU N N 15 1.575 0.009 . . . . . 52577 1 4 . 1 1 7 7 ASP N N 15 1.378 0.023 . . . . . 52577 1 5 . 1 1 8 8 GLU N N 15 1.465 0.016 . . . . . 52577 1 6 . 1 1 9 9 CYS N N 15 1.556 0.003 . . . . . 52577 1 7 . 1 1 10 10 PHE N N 15 1.522 0.003 . . . . . 52577 1 8 . 1 1 11 11 SER N N 15 1.347 0.003 . . . . . 52577 1 9 . 1 1 12 12 CYS N N 15 1.372 0.006 . . . . . 52577 1 10 . 1 1 13 13 GLY N N 15 1.560 0.009 . . . . . 52577 1 11 . 1 1 14 14 ASP N N 15 1.485 0.004 . . . . . 52577 1 12 . 1 1 15 15 ALA N N 15 1.339 0.010 . . . . . 52577 1 13 . 1 1 16 16 GLY N N 15 1.421 0.022 . . . . . 52577 1 14 . 1 1 17 17 GLN N N 15 1.423 0.010 . . . . . 52577 1 15 . 1 1 18 18 LEU N N 15 1.304 0.002 . . . . . 52577 1 16 . 1 1 19 19 VAL N N 15 1.433 0.017 . . . . . 52577 1 17 . 1 1 20 20 SER N N 15 1.333 0.003 . . . . . 52577 1 18 . 1 1 21 21 CYS N N 15 1.524 0.006 . . . . . 52577 1 19 . 1 1 23 23 LYS N N 15 0.154 0.044 . . . . . 52577 1 20 . 1 1 26 26 CYS N N 15 1.443 0.020 . . . . . 52577 1 21 . 1 1 28 28 LYS N N 15 1.683 0.060 . . . . . 52577 1 22 . 1 1 29 29 VAL N N 15 1.349 0.003 . . . . . 52577 1 23 . 1 1 30 30 TYR N N 15 1.351 0.024 . . . . . 52577 1 24 . 1 1 31 31 HIS N N 15 1.422 0.010 . . . . . 52577 1 25 . 1 1 32 32 ALA N N 15 1.533 0.015 . . . . . 52577 1 26 . 1 1 34 34 CYS N N 15 1.386 0.002 . . . . . 52577 1 27 . 1 1 35 35 LEU N N 15 1.430 0.008 . . . . . 52577 1 28 . 1 1 36 36 ASN N N 15 1.502 0.008 . . . . . 52577 1 29 . 1 1 37 37 LEU N N 15 1.476 0.002 . . . . . 52577 1 30 . 1 1 38 38 THR N N 15 0.995 0.010 . . . . . 52577 1 31 . 1 1 39 39 LYS N N 15 1.285 0.060 . . . . . 52577 1 32 . 1 1 42 42 ALA N N 15 1.471 0.002 . . . . . 52577 1 33 . 1 1 43 43 GLY N N 15 1.358 0.039 . . . . . 52577 1 34 . 1 1 45 45 TRP N N 15 0.934 0.016 . . . . . 52577 1 35 . 1 1 46 46 GLU N N 15 1.011 0.006 . . . . . 52577 1 36 . 1 1 50 50 HIS N N 15 1.407 0.009 . . . . . 52577 1 37 . 1 1 51 51 GLN N N 15 1.467 0.012 . . . . . 52577 1 38 . 1 1 52 52 CYS N N 15 1.504 0.016 . . . . . 52577 1 39 . 1 1 53 53 ASP N N 15 1.590 0.002 . . . . . 52577 1 40 . 1 1 54 54 VAL N N 15 1.477 0.013 . . . . . 52577 1 41 . 1 1 55 55 CYS N N 15 1.467 0.008 . . . . . 52577 1 42 . 1 1 56 56 GLY N N 15 1.530 0.006 . . . . . 52577 1 43 . 1 1 57 57 LYS N N 15 1.449 0.005 . . . . . 52577 1 44 . 1 1 58 58 GLU N N 15 1.417 0.018 . . . . . 52577 1 45 . 1 1 59 59 ALA N N 15 1.388 0.008 . . . . . 52577 1 46 . 1 1 60 60 ALA N N 15 1.412 0.002 . . . . . 52577 1 47 . 1 1 61 61 SER N N 15 1.409 0.029 . . . . . 52577 1 48 . 1 1 62 62 PHE N N 15 1.437 0.014 . . . . . 52577 1 49 . 1 1 63 63 CYS N N 15 1.433 0.017 . . . . . 52577 1 50 . 1 1 64 64 GLU N N 15 1.422 0.008 . . . . . 52577 1 51 . 1 1 65 65 MET N N 15 1.498 0.004 . . . . . 52577 1 52 . 1 1 66 66 CYS N N 15 1.441 0.005 . . . . . 52577 1 53 . 1 1 68 68 SER N N 15 1.507 0.015 . . . . . 52577 1 54 . 1 1 69 69 SER N N 15 1.542 0.001 . . . . . 52577 1 55 . 1 1 70 70 PHE N N 15 1.447 0.006 . . . . . 52577 1 56 . 1 1 71 71 CYS N N 15 1.532 0.002 . . . . . 52577 1 57 . 1 1 72 72 LYS N N 15 1.517 0.016 . . . . . 52577 1 58 . 1 1 73 73 GLN N N 15 1.314 0.016 . . . . . 52577 1 59 . 1 1 74 74 HIS N N 15 1.328 0.006 . . . . . 52577 1 60 . 1 1 75 75 ARG N N 15 1.433 0.027 . . . . . 52577 1 61 . 1 1 76 76 GLU N N 15 1.523 0.005 . . . . . 52577 1 62 . 1 1 77 77 GLY N N 15 1.387 0.016 . . . . . 52577 1 63 . 1 1 78 78 MET N N 15 1.549 0.011 . . . . . 52577 1 64 . 1 1 79 79 LEU N N 15 1.341 0.005 . . . . . 52577 1 65 . 1 1 80 80 PHE N N 15 1.392 0.020 . . . . . 52577 1 66 . 1 1 81 81 ILE N N 15 1.370 0.024 . . . . . 52577 1 67 . 1 1 82 82 SER N N 15 1.436 0.015 . . . . . 52577 1 68 . 1 1 83 83 LYS N N 15 1.546 0.028 . . . . . 52577 1 69 . 1 1 84 84 LEU N N 15 1.426 0.013 . . . . . 52577 1 70 . 1 1 85 85 ASP N N 15 1.460 0.013 . . . . . 52577 1 71 . 1 1 86 86 GLY N N 15 1.519 0.008 . . . . . 52577 1 72 . 1 1 87 87 ARG N N 15 1.562 0.016 . . . . . 52577 1 73 . 1 1 88 88 LEU N N 15 1.485 0.014 . . . . . 52577 1 74 . 1 1 89 89 SER N N 15 1.429 0.017 . . . . . 52577 1 75 . 1 1 90 90 CYS N N 15 1.349 0.037 . . . . . 52577 1 76 . 1 1 91 91 THR N N 15 1.415 0.022 . . . . . 52577 1 77 . 1 1 92 92 GLU N N 15 1.586 0.025 . . . . . 52577 1 78 . 1 1 93 93 HIS N N 15 1.321 0.005 . . . . . 52577 1 79 . 1 1 94 94 ASP N N 15 1.436 0.012 . . . . . 52577 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 52577 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name R2_NSD1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving and temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 3 'T2/R2 relaxation' . . . 52577 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52577 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 MET N N 15 2.873 0.088 . . . . . . . 52577 1 2 . 1 1 5 5 ARG N N 15 5.534 0.028 . . . . . . . 52577 1 3 . 1 1 6 6 GLU N N 15 8.554 0.149 . . . . . . . 52577 1 4 . 1 1 7 7 ASP N N 15 11.319 0.215 . . . . . . . 52577 1 5 . 1 1 8 8 GLU N N 15 9.955 0.136 . . . . . . . 52577 1 6 . 1 1 9 9 CYS N N 15 10.214 0.148 . . . . . . . 52577 1 7 . 1 1 10 10 PHE N N 15 11.916 0.376 . . . . . . . 52577 1 8 . 1 1 11 11 SER N N 15 13.020 0.257 . . . . . . . 52577 1 9 . 1 1 12 12 CYS N N 15 11.501 0.155 . . . . . . . 52577 1 10 . 1 1 13 13 GLY N N 15 11.422 0.217 . . . . . . . 52577 1 11 . 1 1 14 14 ASP N N 15 10.525 0.042 . . . . . . . 52577 1 12 . 1 1 15 15 ALA N N 15 9.487 0.061 . . . . . . . 52577 1 13 . 1 1 16 16 GLY N N 15 9.312 0.122 . . . . . . . 52577 1 14 . 1 1 17 17 GLN N N 15 9.558 0.204 . . . . . . . 52577 1 15 . 1 1 18 18 LEU N N 15 10.215 0.067 . . . . . . . 52577 1 16 . 1 1 19 19 VAL N N 15 12.797 0.123 . . . . . . . 52577 1 17 . 1 1 20 20 SER N N 15 13.378 0.189 . . . . . . . 52577 1 18 . 1 1 21 21 CYS N N 15 12.272 0.237 . . . . . . . 52577 1 19 . 1 1 23 23 LYS N N 15 12.130 0.146 . . . . . . . 52577 1 20 . 1 1 26 26 CYS N N 15 11.313 0.209 . . . . . . . 52577 1 21 . 1 1 28 28 LYS N N 15 12.713 0.377 . . . . . . . 52577 1 22 . 1 1 29 29 VAL N N 15 10.972 0.079 . . . . . . . 52577 1 23 . 1 1 30 30 TYR N N 15 12.121 0.249 . . . . . . . 52577 1 24 . 1 1 31 31 HIS N N 15 13.809 0.189 . . . . . . . 52577 1 25 . 1 1 32 32 ALA N N 15 11.020 0.232 . . . . . . . 52577 1 26 . 1 1 34 34 CYS N N 15 10.680 0.091 . . . . . . . 52577 1 27 . 1 1 35 35 LEU N N 15 14.349 0.332 . . . . . . . 52577 1 28 . 1 1 36 36 ASN N N 15 12.741 0.159 . . . . . . . 52577 1 29 . 1 1 37 37 LEU N N 15 13.114 0.330 . . . . . . . 52577 1 30 . 1 1 38 38 THR N N 15 6.620 0.179 . . . . . . . 52577 1 31 . 1 1 39 39 LYS N N 15 12.347 1.123 . . . . . . . 52577 1 32 . 1 1 42 42 ALA N N 15 9.243 0.051 . . . . . . . 52577 1 33 . 1 1 43 43 GLY N N 15 12.724 0.445 . . . . . . . 52577 1 34 . 1 1 45 45 TRP N N 15 9.519 0.488 . . . . . . . 52577 1 35 . 1 1 46 46 GLU N N 15 3.979 0.853 . . . . . . . 52577 1 36 . 1 1 50 50 HIS N N 15 17.264 0.113 . . . . . . . 52577 1 37 . 1 1 51 51 GLN N N 15 14.871 0.570 . . . . . . . 52577 1 38 . 1 1 52 52 CYS N N 15 11.652 0.057 . . . . . . . 52577 1 39 . 1 1 53 53 ASP N N 15 12.866 0.230 . . . . . . . 52577 1 40 . 1 1 54 54 VAL N N 15 10.998 0.161 . . . . . . . 52577 1 41 . 1 1 55 55 CYS N N 15 10.396 0.135 . . . . . . . 52577 1 42 . 1 1 56 56 GLY N N 15 11.435 0.142 . . . . . . . 52577 1 43 . 1 1 57 57 LYS N N 15 11.412 0.045 . . . . . . . 52577 1 44 . 1 1 58 58 GLU N N 15 9.847 0.083 . . . . . . . 52577 1 45 . 1 1 59 59 ALA N N 15 11.926 0.102 . . . . . . . 52577 1 46 . 1 1 60 60 ALA N N 15 10.291 0.120 . . . . . . . 52577 1 47 . 1 1 61 61 SER N N 15 10.047 0.077 . . . . . . . 52577 1 48 . 1 1 62 62 PHE N N 15 10.683 0.329 . . . . . . . 52577 1 49 . 1 1 63 63 CYS N N 15 11.088 0.134 . . . . . . . 52577 1 50 . 1 1 64 64 GLU N N 15 11.846 0.263 . . . . . . . 52577 1 51 . 1 1 65 65 MET N N 15 11.046 0.028 . . . . . . . 52577 1 52 . 1 1 66 66 CYS N N 15 10.304 0.056 . . . . . . . 52577 1 53 . 1 1 68 68 SER N N 15 12.249 0.163 . . . . . . . 52577 1 54 . 1 1 69 69 SER N N 15 15.904 0.441 . . . . . . . 52577 1 55 . 1 1 70 70 PHE N N 15 12.553 0.180 . . . . . . . 52577 1 56 . 1 1 71 71 CYS N N 15 10.979 0.047 . . . . . . . 52577 1 57 . 1 1 72 72 LYS N N 15 11.426 0.110 . . . . . . . 52577 1 58 . 1 1 73 73 GLN N N 15 11.101 0.083 . . . . . . . 52577 1 59 . 1 1 74 74 HIS N N 15 10.716 0.132 . . . . . . . 52577 1 60 . 1 1 75 75 ARG N N 15 11.368 0.121 . . . . . . . 52577 1 61 . 1 1 76 76 GLU N N 15 12.102 0.106 . . . . . . . 52577 1 62 . 1 1 77 77 GLY N N 15 11.723 0.202 . . . . . . . 52577 1 63 . 1 1 78 78 MET N N 15 11.520 0.010 . . . . . . . 52577 1 64 . 1 1 79 79 LEU N N 15 15.417 0.365 . . . . . . . 52577 1 65 . 1 1 80 80 PHE N N 15 11.351 0.311 . . . . . . . 52577 1 66 . 1 1 81 81 ILE N N 15 10.685 0.186 . . . . . . . 52577 1 67 . 1 1 82 82 SER N N 15 12.061 0.323 . . . . . . . 52577 1 68 . 1 1 83 83 LYS N N 15 9.980 0.131 . . . . . . . 52577 1 69 . 1 1 84 84 LEU N N 15 9.430 0.154 . . . . . . . 52577 1 70 . 1 1 85 85 ASP N N 15 9.808 0.150 . . . . . . . 52577 1 71 . 1 1 86 86 GLY N N 15 9.746 0.194 . . . . . . . 52577 1 72 . 1 1 87 87 ARG N N 15 10.032 0.231 . . . . . . . 52577 1 73 . 1 1 88 88 LEU N N 15 10.536 0.268 . . . . . . . 52577 1 74 . 1 1 89 89 SER N N 15 12.592 0.259 . . . . . . . 52577 1 75 . 1 1 90 90 CYS N N 15 10.869 0.323 . . . . . . . 52577 1 76 . 1 1 91 91 THR N N 15 16.041 0.517 . . . . . . . 52577 1 77 . 1 1 92 92 GLU N N 15 11.611 0.222 . . . . . . . 52577 1 78 . 1 1 93 93 HIS N N 15 11.558 0.232 . . . . . . . 52577 1 79 . 1 1 94 94 ASP N N 15 3.964 0.060 . . . . . . . 52577 1 stop_ save_